Tetrahedra system Cudaca: high-temperature manifold of molecular configurations governing low-temperature properties
Abstract
The Cudaca system composed of isolated Cu2+ S=1/2 tetrahedra with antiferromagnetic exchange should exhibit properties of a frustrated quantum spin system. ab initio density functional theory calculations for electronic structure and molecular dynamics computations suggest a complex interplay between magnetic exchange, electron delocalization and molecular vibrations. Yet, extensive experimental characterization of Cudaca by means of synchrotron x-ray diffraction, magnetization, specific heat and inelastic neutron scattering reveal that properties of the real material can be only partly explained by proposed theoretical models as the low temperature properties seem to be governed by a manifold of molecular configurations coexisting at high temperatures.
Keywords
Cite
@article{arxiv.0801.1507,
title = {Tetrahedra system Cudaca: high-temperature manifold of molecular configurations governing low-temperature properties},
author = {O. Zaharko and J. Mesot and L. A. Salguero and R. Valenti and M. Zbiri and M. Johnson and Y. Filinchuk and B. Klemke and K. Kiefer and M. Mys'kiv and T. Straessle and H. Mutka},
journal= {arXiv preprint arXiv:0801.1507},
year = {2009}
}
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15 figures